7-(4-diphenylphosphorylphenyl)-1-methyl-3,3-diphenyl-2-[(Z)-prop-1-enyl]benzo[a]phenalene

C51H39OP — CID 130264639

IUPAC7-(4-diphenylphosphorylphenyl)-1-methyl-3,3-diphenyl-2-[(Z)-prop-1-enyl]benzo[a]phenalene
SMILESC/C=C\C1=C(C)c2c3ccccc3c(-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)c3cccc(c23)C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C51H39OP/c1-3-19-46-36(2)48-43-28-16-17-29-44(43)49(37-32-34-42(35-33-37)53(52,40-24-12-6-13-25-40)41-26-14-7-15-27-41)45-30-18-31-47(50(45)48)51(46,38-20-8-4-9-21-38)39-22-10-5-11-23-39/h3-35H,1-2H3/b19-3-
InChIKeyMGYPYLPOGNRIGW-OQOIWIOPSA-N
MW698.85 g/mol
LogP12.00
Rot. Bonds7

About 7-(4-diphenylphosphorylphenyl)-1-methyl-3,3-diphenyl-2-[(Z)-prop-1-enyl]benzo[a]phenalene

7-(4-diphenylphosphorylphenyl)-1-methyl-3,3-diphenyl-2-[(Z)-prop-1-enyl]benzo[a]phenalene (PubChem CID 130264639) has the molecular formula C51H39OP and a molecular weight of 698.85 g/mol. Its IUPAC name is 7-(4-diphenylphosphorylphenyl)-1-methyl-3,3-diphenyl-2-[(Z)-prop-1-enyl]benzo[a]phenalene.

Molecular Properties

Compound Name7-(4-diphenylphosphorylphenyl)-1-methyl-3,3-diphenyl-2-[(Z)-prop-1-enyl]benzo[a]phenalene
PubChem CID130264639
Molecular FormulaC51H39OP
Molecular Weight698.85 g/mol
Exact Mass698.27
IUPAC Name7-(4-diphenylphosphorylphenyl)-1-methyl-3,3-diphenyl-2-[(Z)-prop-1-enyl]benzo[a]phenalene
SMILESC/C=C\C1=C(C)c2c3ccccc3c(-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)c3cccc(c23)C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C51H39OP/c1-3-19-46-36(2)48-43-28-16-17-29-44(43)49(37-32-34-42(35-33-37)53(52,40-24-12-6-13-25-40)41-26-14-7-15-27-41)45-30-18-31-47(50(45)48)51(46,38-20-8-4-9-21-38)39-22-10-5-11-23-39/h3-35H,1-2H3/b19-3-
InChIKeyMGYPYLPOGNRIGW-OQOIWIOPSA-N
XLogP12.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.85
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

8'-[4-(4-diphenylphosphorylphenyl)phenyl]-3-methylspiro[indene-1,14'-pentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene]
CID 130265459
9-phenyl-10-[4-[phenyl-(4-phenylphenyl)phosphoryl]phenyl]anthracene
CID 166031061
8-(3-diphenylphosphorylphenyl)-14,14-dimethylpentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 130264661
9-anthracen-9-yl-10-(4-diphenylphosphorylphenyl)anthracene
CID 122597792
1-(4-diphenylphosphorylphenyl)-4-methylbenzene
CID 11233983
3-(4-diphenylphosphorylphenyl)-1,7-dimethyl-7-(trideuteriomethyl)benzo[a]phenalene
CID 130263902
13-(4-diphenylphosphorylphenyl)-13-[4-(4-methylphenyl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 87159708
9-dimethylphosphoryl-10-(4-phenylphenyl)anthracene
CID 145317230
2-[4-[1-[4-(10-diphenylphosphorylanthracen-9-yl)phenyl]cyclohexyl]phenyl]-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 176628635
3-[4-[10-[4-(3,5-diphenylphenyl)phenyl]anthracen-9-yl]phenyl]-15,15-diphenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
CID 59702614
2-[10-(4-diphenylphosphorylphenyl)anthracen-9-yl]-4,6-bis(4-fluorophenyl)-1,3,5-triazine
CID 138605139
9-[3-(4-diphenylphosphorylphenyl)-5-phenylphenyl]anthracene;9-[4-[3-(3-diphenylphosphorylphenyl)phenyl]phenyl]anthracene
CID 164967366

Frequently Asked Questions

What is the IUPAC name of 7-(4-diphenylphosphorylphenyl)-1-methyl-3,3-diphenyl-2-[(Z)-prop-1-enyl]benzo[a]phenalene?
The IUPAC name of 7-(4-diphenylphosphorylphenyl)-1-methyl-3,3-diphenyl-2-[(Z)-prop-1-enyl]benzo[a]phenalene (CID 130264639) is 7-(4-diphenylphosphorylphenyl)-1-methyl-3,3-diphenyl-2-[(Z)-prop-1-enyl]benzo[a]phenalene.
What is the SMILES notation for 7-(4-diphenylphosphorylphenyl)-1-methyl-3,3-diphenyl-2-[(Z)-prop-1-enyl]benzo[a]phenalene?
The canonical SMILES for 7-(4-diphenylphosphorylphenyl)-1-methyl-3,3-diphenyl-2-[(Z)-prop-1-enyl]benzo[a]phenalene is C/C=C\C1=C(C)c2c3ccccc3c(-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)c3cccc(c23)C1(c1ccccc1)c1ccccc1.
What is the InChIKey of 7-(4-diphenylphosphorylphenyl)-1-methyl-3,3-diphenyl-2-[(Z)-prop-1-enyl]benzo[a]phenalene?
The InChIKey is MGYPYLPOGNRIGW-OQOIWIOPSA-N. The full InChI is InChI=1S/C51H39OP/c1-3-19-46-36(2)48-43-28-16-17-29-44(43)49(37-32-34-42(35-33-37)53(52,40-24-12-6-13-25-40)41-26-14-7-15-27-41)45-30-18-31-47(50(45)48)51(46,38-20-8-4-9-21-38)39-22-10-5-11-23-39/h3-35H,1-2H3/b19-3-.
What are the key properties of 7-(4-diphenylphosphorylphenyl)-1-methyl-3,3-diphenyl-2-[(Z)-prop-1-enyl]benzo[a]phenalene?
7-(4-diphenylphosphorylphenyl)-1-methyl-3,3-diphenyl-2-[(Z)-prop-1-enyl]benzo[a]phenalene has a molecular weight of 698.85 g/mol, XLogP of 12.00, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-diphenylphosphorylphenyl)-1-methyl-3,3-diphenyl-2-[(Z)-prop-1-enyl]benzo[a]phenalene is sourced from PubChem (CID 130264639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).